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	hartrees
Energy at 0K	-497.492082
Energy at 298.15K	-497.495006
HF Energy	-497.492082
Nuclear repulsion energy	49.482219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3131	3016	9.23	98.86	0.01	0.03
2	A₁	1401	1350	7.13	1.25	0.65	0.79
3	A₁	662	637	29.33	20.22	0.35	0.52
4	E	3252	3132	1.68	50.51	0.75	0.86
4	E	3252	3132	1.68	50.51	0.75	0.86
5	E	1532	1476	13.09	18.73	0.75	0.86
5	E	1532	1476	13.09	18.73	0.75	0.86
6	E	1026	988	6.73	10.99	0.75	0.86
6	E	1026	988	6.73	10.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.192
Cl2	0.000	0.000	0.687
H3	0.000	1.041	-1.506
H4	0.901	-0.520	-1.506
H5	-0.901	-0.520	-1.506

	C1	Cl2	H3	H4	H5
C1		1.8792	1.0872	1.0872	1.0872
Cl2	1.8792		2.4276	2.4276	2.4276
H3	1.0872	2.4276		1.8029	1.8029
H4	1.0872	2.4276	1.8029		1.8029
H5	1.0872	2.4276	1.8029	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	106.781	Cl2	C1	H4	106.781
Cl2	C1	H5	106.781	H3	C1	H4	112.022
H3	C1	H5	112.022	H4	C1	H5	112.022

All results from a given calculation for CH₃Cl (Methyl chloride)

using model chemistry: HSEh1PBE/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.780
2	Cl	-0.051
3	H	0.277
4	H	0.277
5	H	0.277

	x	y	z	Total
	0.000	0.000	-2.487	2.487
CHELPG
AIM
ESP

<r²>	38.701
(<r²>)^1/2	6.221

All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃Cl (Methyl chloride)